3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole

C14H16ClN3 — CID 83968139

IUPAC3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(CCl)nnc2C2CCC2)c1
InChIInChI=1S/C14H16ClN3/c1-10-4-2-7-12(8-10)18-13(9-15)16-17-14(18)11-5-3-6-11/h2,4,7-8,11H,3,5-6,9H2,1H3
InChIKeyCPWJRLLDJATFCE-UHFFFAOYSA-N
MW261.76 g/mol
LogP3.58
Rot. Bonds3

About 3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole

3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole (PubChem CID 83968139) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole
PubChem CID83968139
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(CCl)nnc2C2CCC2)c1
InChIInChI=1S/C14H16ClN3/c1-10-4-2-7-12(8-10)18-13(9-15)16-17-14(18)11-5-3-6-11/h2,4,7-8,11H,3,5-6,9H2,1H3
InChIKeyCPWJRLLDJATFCE-UHFFFAOYSA-N
XLogP3.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole
CID 83967953
3-cyclopropyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 42799265
5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol
CID 83968111
4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole
CID 115397972
3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole
CID 83968053
5-cyclobutyl-1-(3-methylphenyl)triazol-4-amine
CID 105485940
5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole
CID 107447277
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole
CID 83968054
4-(3-methylphenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one
CID 81488298
3-chloro-5-cyclopropyl-4-(3-propan-2-ylphenyl)-1,2,4-triazole
CID 55182936
2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile
CID 104719319

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole (CID 83968139) is 3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-n2c(CCl)nnc2C2CCC2)c1.
What is the InChIKey of 3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is CPWJRLLDJATFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c1-10-4-2-7-12(8-10)18-13(9-15)16-17-14(18)11-5-3-6-11/h2,4,7-8,11H,3,5-6,9H2,1H3.
What are the key properties of 3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole?
3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 261.76 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 83968139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).